3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide

• ChemBase ID: 564024
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)NCC1COCC1
• InChI: InChI=1S/C16H21N5O4S/c1-11-19-15(21-20-11)9-18-26(23,24)14-4-2-3-13(7-14)16(22)17-8-12-5-6-25-10-12/h2-4,7,12,18H,5-6,8-10H2,1H3,(H,17,22)(H,19,20,21)
• InChIKey: JMBOEEUXECZHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• Synonyms: 3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.979254
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.07184767
• LogD (pH = 7.4): -0.08230989
• Log P: -0.07138677
• Molar Refractivity: 97.1069 cm^3
• Polarizability: 36.850586 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.54
• LOG S: -2.81
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 6